4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol

C13H21F3O2S — CID 79954233

IUPAC4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol
SMILESOC(CCC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H21F3O2S/c14-13(15,16)3-1-11(17)10-2-6-18-12(9-10)4-7-19-8-5-12/h10-11,17H,1-9H2
InChIKeySHNDUGWCAVMSCL-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.38
Rot. Bonds3

About 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol

4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol (PubChem CID 79954233) has the molecular formula C13H21F3O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol
PubChem CID79954233
Molecular FormulaC13H21F3O2S
Molecular Weight298.37 g/mol
Exact Mass298.12
IUPAC Name4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol
SMILESOC(CCC(F)(F)F)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H21F3O2S/c14-13(15,16)3-1-11(17)10-2-6-18-12(9-10)4-7-19-8-5-12/h10-11,17H,1-9H2
InChIKeySHNDUGWCAVMSCL-UHFFFAOYSA-N
XLogP3.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(dimethylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-ol
CID 113291179
(1R)-2,2,2-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 113404900
3-methoxy-3-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol
CID 103027641
2-ethylsulfanyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79921924
2-(ethylamino)-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79924056
2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79912513
N-(3,3,3-trifluoropropyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79903035
3-cyclopentyl-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-ol
CID 115823243
(1-ethylcyclopentyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanol
CID 115823537
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-phenylpropan-1-ol
CID 79913037
1-oxa-9-thiaspiro[5.5]undecan-4-yl(piperidin-3-yl)methanol
CID 80559224
3-cyclohexyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-amine
CID 105017958

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol (CID 79954233) is 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol is OC(CCC(F)(F)F)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol?
The InChIKey is SHNDUGWCAVMSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2S/c14-13(15,16)3-1-11(17)10-2-6-18-12(9-10)4-7-19-8-5-12/h10-11,17H,1-9H2.
What are the key properties of 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol?
4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol has a molecular weight of 298.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-ol is sourced from PubChem (CID 79954233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).